4-methylpyridine-2-carboxamide

• ChemBase ID: 90464
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1c(cc(cc1)C)C(=O)N
• Canonical SMILES: Cc1cc(ncc1)C(=O)N
• InChI: InChI=1S/C7H8N2O/c1-5-2-3-9-6(4-5)7(8)10/h2-4H,1H3,(H2,8,10)
• InChIKey: VEDSTRYKPBORIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyridine-2-carboxamide
• IUPAC Traditional name: 4-methylpyridine-2-carboxamide
• Synonyms: 2-Carbamoyl-3-methylpyridine; 4-Methylpyridine-2-carboxamide

Database IDs

• CAS Number: 54089-04-2
• PubChem SID: 162077270
• PubChem CID: 11499224

CALCULATED PROPERTIES

• Acid pKa: 14.171892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5053639
• LogD (pH = 7.4): 0.5054839
• Log P: 0.5054854
• Molar Refractivity: 37.6487 cm^3
• Polarizability: 14.0404625 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon